Ethyl 3-Bromopyrazole-4-carboxylate - CAS 1353100-91-0

Catalog:	BB008135
Product Name:	Ethyl 3-Bromopyrazole-4-carboxylate
CAS:	1353100-91-0
Synonyms:	5-bromo-1H-pyrazole-4-carboxylic acid ethyl ester; ethyl 5-bromo-1H-pyrazole-4-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 5-bromo-1H-pyrazole-4-carboxylate
Description:	Ethyl 3-Bromo-1H-pyrazole-4-carboxylate can be used as plasma kallikrein inhibitors.
Molecular Weight:	219.04
Molecular Formula:	C6H7BrN2O2
Canonical SMILES:	CCOC(=O)C1=C(NN=C1)Br
InChI:	InChI=1S/C6H7BrN2O2/c1-2-11-6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H,8,9)
InChI Key:	HMONTLMXUZERMC-UHFFFAOYSA-N
Appearance:	Light yellow powder
Storage:	Inert atmosphere, 2-8 °C
LogP:	1.34890

Publication Number	Title	Priority Date
US-2021128532-A1	Heterocyclic carboxylate compounds as glycolate oxidase inhibitors	20191101
WO-2021084280-A1	Pharmaceutical compounds	20191101
WO-2021086874-A1	Heterocyclic carboxylate compounds as glycolate oxidase inhibitors	20191101
WO-2021079121-A1	Benzodiazepine derivatives for treating a respiratory syncytial virus (rsv) infection	20191022
KR-102274077-B1	Pyrrolidine derivatives as inhibitor of fibroblast activation protein (fap) and pharmaceutical composition including the same	20190329

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	154
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	217.96909
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	217.96909
Rotatable Bond Count:	3
Topological Polar Surface Area:	55 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5